(5E)-5-[[5-(4-methylsulfonylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C15H12N2O3S3 — CID 53261710

IUPAC(5E)-5-[[5-(4-methylsulfonylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCS(=O)(=O)c1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cc1
InChIInChI=1S/C15H12N2O3S3/c1-23(19,20)11-5-2-9(3-6-11)13-7-4-10(22-13)8-12-14(18)17-15(21)16-12/h2-8H,1H3,(H2,16,17,18,21)/b12-8+
InChIKeyLSAATOAIMHPTGE-XYOKQWHBSA-N
MW364.47 g/mol
LogP2.16
Rot. Bonds3

About (5E)-5-[[5-(4-methylsulfonylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[5-(4-methylsulfonylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 53261710) has the molecular formula C15H12N2O3S3 and a molecular weight of 364.47 g/mol. Its IUPAC name is (5E)-5-[[5-(4-methylsulfonylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-(4-methylsulfonylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID53261710
Molecular FormulaC15H12N2O3S3
Molecular Weight364.47 g/mol
Exact Mass364.00
IUPAC Name(5E)-5-[[5-(4-methylsulfonylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCS(=O)(=O)c1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cc1
InChIInChI=1S/C15H12N2O3S3/c1-23(19,20)11-5-2-9(3-6-11)13-7-4-10(22-13)8-12-14(18)17-15(21)16-12/h2-8H,1H3,(H2,16,17,18,21)/b12-8+
InChIKeyLSAATOAIMHPTGE-XYOKQWHBSA-N
XLogP2.16
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[5-(4-methylsulfanylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53261709
(5E)-5-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53261711
(5E)-5-[[5-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53261712
N-[4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]phenyl]methanesulfonamide
CID 53261715
3-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzonitrile
CID 53261716
(5E)-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]imidazolidin-4-one
CID 72793029
(Z)-5-(4-(thiophen-3-yl)benzylidene)imidazolidine-2,4-dione
CID 45271869
(5E)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]imidazolidin-4-one
CID 72793028
(Z)-5-(4-(Thiophen-2-yl)benzylidene)imidazolidine-2,4-dione
CID 44590760
(5E)-5-[[5-(3-fluorophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53261713
(5E)-5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 72793026
(5Z)-5-[(2-thiophen-2-ylphenyl)methylidene]imidazolidine-2,4-dione
CID 12988206

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(4-methylsulfonylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[5-(4-methylsulfonylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 53261710) is (5E)-5-[[5-(4-methylsulfonylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-(4-methylsulfonylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-(4-methylsulfonylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is CS(=O)(=O)c1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cc1.
What is the InChIKey of (5E)-5-[[5-(4-methylsulfonylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is LSAATOAIMHPTGE-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H12N2O3S3/c1-23(19,20)11-5-2-9(3-6-11)13-7-4-10(22-13)8-12-14(18)17-15(21)16-12/h2-8H,1H3,(H2,16,17,18,21)/b12-8+.
What are the key properties of (5E)-5-[[5-(4-methylsulfonylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[5-(4-methylsulfonylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 364.47 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(4-methylsulfonylphenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 53261710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).